Department of Chemistry and Biology, University of Salerno, Via Ponte don Melillo, Fisciano, I-84084, Italy.
Dalton Trans. 2011 Nov 14;40(42):11066-9. doi: 10.1039/c1dt10959f. Epub 2011 Aug 9.
Density functional theory calculations have been used to investigate the activation steps involving three of the most used alkylidene groups in Ru-catalysts for olefins metathesis. Specifically, we compared the benzylidene, the indenylidene and a phosphonium alkylidene groups. Calculations reveal that the benzylidene and the indenylidene groups behave rather similarly, despite their structural differences. The phosphonium alkylidene group seems to have the most favourable activation pathway.
密度泛函理论计算已被用于研究涉及 Ru 催化剂中用于烯烃复分解的三种最常用亚烷基基团的活化步骤。具体来说，我们比较了亚苄基、茚基和膦烷基。计算表明，尽管结构不同，但亚苄基和茚基基团的行为非常相似。膦烷基似乎具有最有利的活化途径。
